(E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid

C16H25BrO7 — CID 161138506

About (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid

(E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid (PubChem CID 161138506) has the molecular formula C16H25BrO7 and a molecular weight of 409.27 g/mol. Its IUPAC name is (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid
• PubChem CID: 161138506
• Molecular Formula: C16H25BrO7
• Molecular Weight: 409.27 g/mol
• Exact Mass: 408.08
• IUPAC Name: (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCCC(=O)/C=C(/Br)C(=O)O
• InChI: InChI=1S/C16H25BrO7/c1-16(2,3)24-14(19)6-8-23-10-9-22-7-4-5-12(18)11-13(17)15(20)21/h11H,4-10H2,1-3H3,(H,20,21)/b13-11+
• InChIKey: UNCSXXOFFSKMPB-ACCUITESSA-N
• XLogP: 2.46
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.27
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid?

The IUPAC name of (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid (CID 161138506) is (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid.

What is the SMILES notation for (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid?

The canonical SMILES for (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid is CC(C)(C)OC(=O)CCOCCOCCCC(=O)/C=C(/Br)C(=O)O.

What is the InChIKey of (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid?

The InChIKey is UNCSXXOFFSKMPB-ACCUITESSA-N. The full InChI is InChI=1S/C16H25BrO7/c1-16(2,3)24-14(19)6-8-23-10-9-22-7-4-5-12(18)11-13(17)15(20)21/h11H,4-10H2,1-3H3,(H,20,21)/b13-11+.

What are the key properties of (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid?

(E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid has a molecular weight of 409.27 g/mol, XLogP of 2.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-bromo-7-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]-4-oxohept-2-enoic acid is sourced from PubChem (CID 161138506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).